(3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one

C22H40O2Si — CID 10713845

IUPAC(3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=CC[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC(C)(C)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-10-11-16-13-22(7)17(12-18(16)23)14-21(5,6)15-19(22)24-25(8,9)20(2,3)4/h10,16-17,19H,1,11-15H2,2-9H3/t16-,17-,19+,22+/m1/s1
InChIKeyLWYRSEXBQRZLER-JXOCDABTSA-N
MW364.65 g/mol
LogP6.37
Rot. Bonds4

About (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one

(3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 10713845) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID10713845
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=CC[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC(C)(C)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-10-11-16-13-22(7)17(12-18(16)23)14-21(5,6)15-19(22)24-25(8,9)20(2,3)4/h10,16-17,19H,1,11-15H2,2-9H3/t16-,17-,19+,22+/m1/s1
InChIKeyLWYRSEXBQRZLER-JXOCDABTSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one (CID 10713845) is (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one is C=CC[C@@H]1C[C@@]2(C)[C@H](CC1=O)CC(C)(C)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is LWYRSEXBQRZLER-JXOCDABTSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-10-11-16-13-22(7)17(12-18(16)23)14-21(5,6)15-19(22)24-25(8,9)20(2,3)4/h10,16-17,19H,1,11-15H2,2-9H3/t16-,17-,19+,22+/m1/s1.
What are the key properties of (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one?
(3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 364.65 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3-prop-2-enyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10713845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).